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Minor: Improved lower conformer in scan warning
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alongd committed Nov 18, 2019
1 parent b43a2d2 commit b4ef390
Showing 1 changed file with 3 additions and 3 deletions.
6 changes: 3 additions & 3 deletions arkane/common.py
Original file line number Diff line number Diff line change
Expand Up @@ -356,9 +356,9 @@ def check_conformer_energy(energies, path):
energies = np.array(energies, np.float64)
e_diff = (energies[0] - np.min(energies)) * constants.E_h * constants.Na / 1000
if e_diff >= 2: # we choose 2 kJ/mol to be the critical energy
logging.warning('the species corresponding to {path} is different in energy from the lowest energy conformer '
'by {diff} kJ/mol. This can cause significant errors in your computed rate constants.'
.format(path=os.path.basename(path), diff=e_diff))
logging.warning(f'The species corresponding to {os.path.basename(path)} is different in energy from the '
f'lowest energy conformer by {e_diff:.2f} kJ/mol. This can cause significant errors in '
f'your computed thermodynamic properties and rate coefficients.')


def get_element_mass(input_element, isotope=None):
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